3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,2,2-trimethyl-3-oxo-N-phenylpropanamide

C21H24N2O2 — CID 108963961

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,2,2-trimethyl-3-oxo-N-phenylpropanamide
SMILESCN(C(=O)C(C)(C)C(=O)N1CCc2ccccc2C1)c1ccccc1
InChIInChI=1S/C21H24N2O2/c1-21(2,19(24)22(3)18-11-5-4-6-12-18)20(25)23-14-13-16-9-7-8-10-17(16)15-23/h4-12H,13-15H2,1-3H3
InChIKeyJTIJZJQQLFXYOU-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.26
Rot. Bonds3

About 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,2,2-trimethyl-3-oxo-N-phenylpropanamide

3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,2,2-trimethyl-3-oxo-N-phenylpropanamide (PubChem CID 108963961) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,2,2-trimethyl-3-oxo-N-phenylpropanamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,2,2-trimethyl-3-oxo-N-phenylpropanamide
PubChem CID108963961
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,2,2-trimethyl-3-oxo-N-phenylpropanamide
SMILESCN(C(=O)C(C)(C)C(=O)N1CCc2ccccc2C1)c1ccccc1
InChIInChI=1S/C21H24N2O2/c1-21(2,19(24)22(3)18-11-5-4-6-12-18)20(25)23-14-13-16-9-7-8-10-17(16)15-23/h4-12H,13-15H2,1-3H3
InChIKeyJTIJZJQQLFXYOU-UHFFFAOYSA-N
XLogP3.26
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethyl-2,2-dimethyl-3-oxopropanamide
CID 108963943
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-2-oxo-N-phenylacetamide
CID 3453763
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
CID 5197459
2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 71668783
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione
CID 108959834
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methyl-N-phenylcyclopropane-1-carboxamide
CID 109137496
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-2-(methylamino)propan-1-one
CID 62834313
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N,2,2-trimethyl-3-oxo-N-phenylpropanamide
CID 108965462
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 615216
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxo-N-propylpropanamide
CID 108957012
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(N-methylanilino)propan-1-one
CID 109024426
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]ethanone
CID 115637892

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,2,2-trimethyl-3-oxo-N-phenylpropanamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,2,2-trimethyl-3-oxo-N-phenylpropanamide (CID 108963961) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,2,2-trimethyl-3-oxo-N-phenylpropanamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,2,2-trimethyl-3-oxo-N-phenylpropanamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,2,2-trimethyl-3-oxo-N-phenylpropanamide is CN(C(=O)C(C)(C)C(=O)N1CCc2ccccc2C1)c1ccccc1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,2,2-trimethyl-3-oxo-N-phenylpropanamide?
The InChIKey is JTIJZJQQLFXYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-21(2,19(24)22(3)18-11-5-4-6-12-18)20(25)23-14-13-16-9-7-8-10-17(16)15-23/h4-12H,13-15H2,1-3H3.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,2,2-trimethyl-3-oxo-N-phenylpropanamide?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,2,2-trimethyl-3-oxo-N-phenylpropanamide has a molecular weight of 336.44 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,2,2-trimethyl-3-oxo-N-phenylpropanamide is sourced from PubChem (CID 108963961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).